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OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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NonEquilibrium switching protocol implementation #70

Open ijpulidos opened 1 month ago

ijpulidos commented 1 month ago

These sets of changes are aimed towards a minimally functional implementation of a NonEquilibrium switching protocol, based on the objects and lessons learned from the NonEquilibrium cycling protocol.

Still a WORK IN PROGRESS, but this should be useful as a good first skeleton on what the protocol should look like.

ijpulidos commented 1 month ago

Comments from a meeting with John:

I still like the idea of including [ eq + neq switch ] within a single block, since you can easily chain these together as much as you want or run as many in parallel as you want. You end up with the same result.